Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL406050

PX-12
🧪 Phase II
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
🧪 Phase II
CCC(C)SSc1ncc[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL406050
Name PX-12
Phase Phase II
Structure Type MOL
InChI Key BPBPYQWMFCTCNG-UHFFFAOYSA-N

Known Names

Px-12
8
Targets
15
Activities
1
Assay Types
0
PK Parameters
20
Publications
1
Known Names
2
Indications
1
Mechanisms

Molecular Properties

188.3
MW (Da)
2.95
ALogP
3
HBA
1
HBD
28.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Racemic

Flags

Natural Product

Extended Properties

Molecular Formula C7H12N2S2
MW 188.32
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -0.60

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Thioredoxin inhibitor INHIBITOR Thioredoxin ✓ ✓

Indications

Pancreatic Neoplasms Neoplasms

Activity Summary

IC50 15 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.85 5.41 140.0 7
SARS-CoV-2
CHEMBL4303835
 IC50 6.17 6.17 670.0 1
Thioredoxin
CHEMBL2010624
 IC50 5.68 5.68 2110.0 1
Replicase polyprotein 1ab
CHEMBL4295557
 IC50 5.12 5.12 7600.0 1
HeLa
CHEMBL399
 IC50 5.05 5.05 9000.0 1
HepG2
CHEMBL395
 IC50 4.92 4.92 12000.0 1
Unchecked
CHEMBL612545
 IC50 4.91 4.79 12300.0 2
Thioredoxin reductase 1, cytoplasmic
CHEMBL1927
 IC50 4.81 4.81 15400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 140.0 nM 6.85 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
Replicase polyprotein 1ab IC50 = 670.0 nM 6.17 Inhibition of recombinant SARS-CoV-2 Main protease expressed in Escherichia coli... 34355175
Replicase polyprotein 1ab IC50 = 670.0 nM 6.17 Inhibition of SARS-CoV-2 3CL protease 32992245
SARS-CoV-2 IC50 = 670.0 nM 6.17 Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... 37244162
Thioredoxin IC50 = 2110.0 nM 5.68 Inhibition of human recombinant thioredoxin-mediated TG2 activation expressed in... 23327656
Replicase polyprotein 1ab IC50 = 7600.0 nM 5.12 MERS_3CL Pro protease inhibition IC50 by FRET kind of response from peptide sub... -
HeLa IC50 = 9000.0 nM 5.05 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 36657375
HepG2 IC50 = 12000.0 nM 4.92 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 36657375
Unchecked IC50 = 12300.0 nM 4.91 Inhibition of human recombinant Trx1/TrxR assessed as reduction in number of fre... 22128876
Thioredoxin reductase 1, cytoplasmic IC50 = 15400.0 nM 4.81 In vitro Assay: The method of determining thioredoxin activity is based on the r... -
Unchecked IC50 = 21390.0 nM 4.67 Inhibition of SARS-CoV2 3C-like protease expressed in Escherichia coli BL21 (DE3... 32511912
Replicase polyprotein 1ab IC50 = 21390.0 nM 4.67 Inhibition of SARS-CoV-2 MPro expressed in Escherichia coli BL21 (DE3) using Mca... 33191083
Replicase polyprotein 1ab IC50 = 21379.62 nM 4.67 Inhibition of SARS-CoV-2 MPro 33191083
Replicase polyprotein 1ab IC50 = 21390.0 nM 4.67 Inhibition of SARS-COV2 main protease using Mca-AVLQ-SGFR-K as substrate by Fluo... 33486200
Replicase polyprotein 1ab IC50 = 21390.0 nM 4.67 Inhibition of SARS-CoV-2 main protease 32563814

Literature References

PubMed DOI Target Context # Activities
18617414 10.1016/j.bmc.2008.06.028 MCF7 4
18502639 10.1016/j.bmcl.2008.05.028 MCF7 4
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 3
23327656 10.1021/jm301775s Thioredoxin 3
22128876 10.1021/jm201359d Raji 3
18617414 10.1016/j.bmc.2008.06.028 M21 2
22128876 10.1021/jm201359d Mus musculus 2
33191083 10.1016/j.bmc.2020.115860 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
22128876 10.1021/jm201359d NON-PROTEIN TARGET 2
22128876 10.1021/jm201359d T-24 1
22128876 10.1021/jm201359d EMT6 1
37244162 10.1016/j.ejmech.2023.115491 SARS-CoV-2 1
22128876 10.1021/jm201359d K562 1
22128876 10.1021/jm201359d MEF 1
22128876 10.1021/jm201359d PBMC 1
18617414 10.1016/j.bmc.2008.06.028 HT-29 1
18502639 10.1016/j.bmcl.2008.05.028 M21 1

Data from ChEMBL 36 via Core Engine